3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid

C12H13FO3S — CID 54974643

IUPAC3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CSCCO)c(F)c1
InChIInChI=1S/C12H13FO3S/c13-11-7-9(2-4-12(15)16)1-3-10(11)8-17-6-5-14/h1-4,7,14H,5-6,8H2,(H,15,16)
InChIKeyHFVSBZLXMHIKJS-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.15
Rot. Bonds6

About 3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid

3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid (PubChem CID 54974643) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
PubChem CID54974643
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Name3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CSCCO)c(F)c1
InChIInChI=1S/C12H13FO3S/c13-11-7-9(2-4-12(15)16)1-3-10(11)8-17-6-5-14/h1-4,7,14H,5-6,8H2,(H,15,16)
InChIKeyHFVSBZLXMHIKJS-UHFFFAOYSA-N
XLogP2.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid
CID 76996103
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
(E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233243
(E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663960
3-[4-[(3-bromophenyl)sulfanylmethyl]-3-fluorophenyl]prop-2-enoic acid
CID 76996258
3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77112240
(E)-3-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 115383364
3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908861
3-[3-fluoro-4-(phenoxymethyl)phenyl]prop-2-enoic acid
CID 76908633
(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375484
3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974637
3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908431

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid (CID 54974643) is 3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CSCCO)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is HFVSBZLXMHIKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3S/c13-11-7-9(2-4-12(15)16)1-3-10(11)8-17-6-5-14/h1-4,7,14H,5-6,8H2,(H,15,16).
What are the key properties of 3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid?
3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54974643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).